2-ethoxy-5-(2-{[1-(1H-imidazol-2-yl)ethyl]amino}pyrimidin-4-yl)benzoic acid

• ChemBase ID: 461887
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1(cc(c2nc(NC(c3ncc[nH]3)C)ncc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NC(c1ncc[nH]1)C
• InChI: InChI=1S/C18H19N5O3/c1-3-26-15-5-4-12(10-13(15)17(24)25)14-6-7-21-18(23-14)22-11(2)16-19-8-9-20-16/h4-11H,3H2,1-2H3,(H,19,20)(H,24,25)(H,21,22,23)
• InChIKey: TXJDRGBSLDHXIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-(2-{[1-(1H-imidazol-2-yl)ethyl]amino}pyrimidin-4-yl)benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-(2-{[1-(1H-imidazol-2-yl)ethyl]amino}pyrimidin-4-yl)benzoic acid
• Synonyms: 2-ethoxy-5-(2-{[1-(1H-imidazol-2-yl)ethyl]amino}pyrimidin-4-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3529842
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.96355957
• LogD (pH = 7.4): -0.17784268
• Log P: 1.0050613
• Molar Refractivity: 97.4826 cm^3
• Polarizability: 37.40458 Å^3
• Polar Surface Area: 113.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.77
• LOG S: -3.29
• Polar Surface Area: 113.02 Å^2
• Rotatable Bonds: 7